(E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one

C20H20O4 — CID 163081269

IUPAC(E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one
SMILESCC1(C)Oc2c(C(=O)/C=C/c3ccccc3)ccc(O)c2C[C@@H]1O
InChIInChI=1S/C20H20O4/c1-20(2)18(23)12-15-17(22)11-9-14(19(15)24-20)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+/t18-/m0/s1
InChIKeyDUJBHGCIWKVNSS-LNENJAERSA-N
MW324.38 g/mol
LogP3.36
Rot. Bonds3

About (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one

(E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one (PubChem CID 163081269) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one
PubChem CID163081269
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one
SMILESCC1(C)Oc2c(C(=O)/C=C/c3ccccc3)ccc(O)c2C[C@@H]1O
InChIInChI=1S/C20H20O4/c1-20(2)18(23)12-15-17(22)11-9-14(19(15)24-20)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+/t18-/m0/s1
InChIKeyDUJBHGCIWKVNSS-LNENJAERSA-N
XLogP3.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one
CID 163081268
(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 6479089
1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 69473521
(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one
CID 42607597
(3R)-2,2-dimethyl-7-[(E)-2-phenylethenyl]-3,4-dihydrochromene-3,5-diol
CID 163193809
2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol
CID 162928511
(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one
CID 102294975
1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 85402242
4-(3-phenylprop-2-enoyl)naphthalene-1-carboxylic acid
CID 70207100
(E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one
CID 101273420
methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
CID 11565405
1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one (CID 163081269) is (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one is CC1(C)Oc2c(C(=O)/C=C/c3ccccc3)ccc(O)c2C[C@@H]1O.
What is the InChIKey of (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one?
The InChIKey is DUJBHGCIWKVNSS-LNENJAERSA-N. The full InChI is InChI=1S/C20H20O4/c1-20(2)18(23)12-15-17(22)11-9-14(19(15)24-20)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+/t18-/m0/s1.
What are the key properties of (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 163081269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).